REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i4k_1_E DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.298 177.300 -0.004 0.000 0.000 3 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 3 P CB 0.000 31.697 31.700 -0.006 0.000 0.000 4 R N 2.263 122.761 120.500 -0.003 0.000 2.368 4 R HA 0.394 4.735 4.340 0.001 0.000 0.302 4 R C -1.774 174.517 176.300 -0.014 0.000 1.002 4 R CA -1.517 54.581 56.100 -0.004 0.000 0.929 4 R CB 0.779 31.082 30.300 0.005 0.000 1.073 4 R HN 0.217 nan 8.270 nan 0.000 0.464 5 P HA -0.140 nan 4.420 nan 0.000 0.216 5 P C 0.953 178.205 177.300 -0.079 0.000 1.153 5 P CA 0.830 63.906 63.100 -0.040 0.000 0.848 5 P CB 0.260 31.944 31.700 -0.028 0.000 0.787 6 L N -0.300 120.880 121.223 -0.071 0.000 2.131 6 L HA -0.148 4.193 4.340 0.001 0.000 0.210 6 L C 1.784 178.584 176.870 -0.116 0.000 1.092 6 L CA 1.796 56.555 54.840 -0.134 0.000 0.759 6 L CB -1.418 40.663 42.059 0.037 0.000 0.903 6 L HN -0.005 nan 8.230 nan 0.000 0.435 7 D N -0.960 119.423 120.400 -0.028 0.000 2.178 7 D HA -0.128 4.513 4.640 0.001 0.000 0.201 7 D C 2.303 178.583 176.300 -0.034 0.000 0.980 7 D CA 1.034 55.035 54.000 0.002 0.000 0.842 7 D CB 0.229 41.034 40.800 0.009 0.000 0.948 7 D HN 0.184 nan 8.370 nan 0.000 0.472 8 V N 1.204 121.076 119.914 -0.070 0.000 2.379 8 V HA -0.182 3.939 4.120 0.001 0.000 0.245 8 V C 2.663 178.689 176.094 -0.114 0.000 1.044 8 V CA 0.905 63.163 62.300 -0.070 0.000 1.036 8 V CB -0.374 31.412 31.823 -0.062 0.000 0.664 8 V HN 0.192 nan 8.190 nan 0.000 0.453 9 L N 0.560 121.639 121.223 -0.240 0.000 2.127 9 L HA -0.205 4.136 4.340 0.001 0.000 0.211 9 L C 2.560 179.289 176.870 -0.235 0.000 1.089 9 L CA 1.715 56.332 54.840 -0.372 0.000 0.757 9 L CB -0.820 40.712 42.059 -0.879 0.000 0.899 9 L HN 0.470 nan 8.230 nan 0.000 0.434 10 N N 1.818 120.447 118.700 -0.119 0.000 2.084 10 N HA -0.210 4.531 4.740 0.001 0.000 0.190 10 N C 1.781 177.339 175.510 0.080 0.000 1.030 10 N CA 1.540 54.677 53.050 0.145 0.000 0.849 10 N CB 0.042 38.639 38.487 0.183 0.000 1.012 10 N HN 0.442 nan 8.380 nan 0.000 0.423 11 R N -0.487 120.030 120.500 0.027 0.000 2.328 11 R HA 0.209 4.550 4.340 0.001 0.000 0.200 11 R C 1.114 177.425 176.300 0.017 0.000 0.983 11 R CA 0.458 56.572 56.100 0.023 0.000 1.062 11 R CB -0.003 30.303 30.300 0.011 0.000 0.956 11 R HN -0.021 nan 8.270 nan 0.000 0.479 12 S N 0.540 116.248 115.700 0.013 0.000 2.539 12 S HA 0.250 4.720 4.470 0.001 0.000 0.221 12 S C 0.408 175.029 174.600 0.034 0.000 0.987 12 S CA -0.533 57.675 58.200 0.012 0.000 0.929 12 S CB 0.200 63.394 63.200 -0.010 0.000 0.832 12 S HN 0.187 nan 8.310 nan 0.000 0.492 13 L N 2.569 123.828 121.223 0.061 0.000 2.559 13 L HA 0.098 4.439 4.340 0.001 0.000 0.274 13 L C 0.596 177.494 176.870 0.046 0.000 1.205 13 L CA 0.318 55.203 54.840 0.075 0.000 0.907 13 L CB 0.047 42.166 42.059 0.100 0.000 1.153 13 L HN 0.264 nan 8.230 nan 0.000 0.490 14 K N 0.410 120.833 120.400 0.039 0.000 3.230 14 K HA -0.169 4.152 4.320 0.001 0.000 0.285 14 K C -0.155 176.459 176.600 0.024 0.000 1.196 14 K CA 0.768 57.071 56.287 0.027 0.000 0.838 14 K CB -1.216 31.298 32.500 0.023 0.000 1.262 14 K HN 0.653 nan 8.250 nan 0.000 0.492 15 S N 0.092 115.808 115.700 0.026 0.000 2.569 15 S HA 0.632 5.103 4.470 0.001 0.000 0.280 15 S C -2.902 171.713 174.600 0.026 0.000 1.111 15 S CA -1.620 56.594 58.200 0.023 0.000 0.887 15 S CB 1.989 65.202 63.200 0.022 0.000 1.095 15 S HN -0.136 nan 8.310 nan 0.000 0.476 16 P HA 0.303 nan 4.420 nan 0.000 0.271 16 P C -0.831 176.491 177.300 0.037 0.000 1.216 16 P CA -0.272 62.847 63.100 0.032 0.000 0.771 16 P CB 0.707 32.426 31.700 0.031 0.000 0.864 17 V N 1.070 121.011 119.914 0.045 0.000 3.130 17 V HA 0.621 4.742 4.120 0.001 0.000 0.310 17 V C -0.778 175.362 176.094 0.075 0.000 1.158 17 V CA -1.089 61.245 62.300 0.057 0.000 1.029 17 V CB 2.222 34.073 31.823 0.048 0.000 1.057 17 V HN 0.243 nan 8.190 nan 0.000 0.436 18 I N 1.437 122.068 120.570 0.102 0.000 2.433 18 I HA 0.616 4.786 4.170 0.001 0.000 0.292 18 I C -0.997 175.174 176.117 0.089 0.000 1.001 18 I CA -0.959 60.409 61.300 0.113 0.000 1.119 18 I CB 2.120 40.214 38.000 0.158 0.000 1.289 18 I HN 0.447 nan 8.210 nan 0.000 0.438 19 V N 6.437 126.365 119.914 0.024 0.000 2.376 19 V HA 0.396 4.517 4.120 0.001 0.000 0.287 19 V C -0.007 175.955 176.094 -0.220 0.000 1.015 19 V CA -0.693 61.562 62.300 -0.076 0.000 0.834 19 V CB 1.521 33.358 31.823 0.023 0.000 1.001 19 V HN 0.698 nan 8.190 nan 0.000 0.428 20 R N 4.991 125.106 120.500 -0.641 0.000 2.349 20 R HA 0.739 5.080 4.340 0.001 0.000 0.299 20 R C -1.085 175.002 176.300 -0.354 0.000 1.027 20 R CA -0.298 55.430 56.100 -0.620 0.000 0.958 20 R CB 0.876 30.475 30.300 -1.167 0.000 1.047 20 R HN 0.687 nan 8.270 nan 0.000 0.468 21 L N 2.647 123.763 121.223 -0.179 0.000 2.298 21 L HA 0.506 4.847 4.340 0.001 0.000 0.268 21 L C 0.020 176.850 176.870 -0.067 0.000 1.010 21 L CA -1.326 53.464 54.840 -0.083 0.000 0.812 21 L CB 1.609 43.663 42.059 -0.009 0.000 1.331 21 L HN 0.595 nan 8.230 nan 0.000 0.450 22 K N 0.380 120.761 120.400 -0.032 0.000 2.382 22 K HA 0.298 4.619 4.320 0.001 0.000 0.275 22 K C 0.725 177.312 176.600 -0.021 0.000 1.009 22 K CA 0.790 57.066 56.287 -0.018 0.000 0.970 22 K CB 0.492 32.989 32.500 -0.005 0.000 0.934 22 K HN 0.883 nan 8.250 nan 0.000 0.479 23 G N 0.991 109.780 108.800 -0.018 0.000 2.254 23 G HA2 -0.240 3.720 3.960 0.001 0.000 0.225 23 G HA3 -0.240 3.720 3.960 0.001 0.000 0.225 23 G C 0.751 175.635 174.900 -0.028 0.000 1.003 23 G CA 0.205 45.293 45.100 -0.020 0.000 0.622 23 G HN 1.157 nan 8.290 nan 0.000 0.507 24 G N -0.613 108.164 108.800 -0.039 0.000 2.201 24 G HA2 -0.125 3.836 3.960 0.001 0.000 0.212 24 G HA3 -0.125 3.836 3.960 0.001 0.000 0.212 24 G C 0.297 175.152 174.900 -0.076 0.000 0.994 24 G CA 1.022 46.094 45.100 -0.046 0.000 0.644 24 G HN 1.180 nan 8.290 nan 0.000 0.508 25 R N 1.178 121.623 120.500 -0.091 0.000 2.590 25 R HA 0.501 4.841 4.340 0.001 0.000 0.274 25 R C -0.207 175.991 176.300 -0.169 0.000 1.061 25 R CA 0.357 56.371 56.100 -0.142 0.000 1.081 25 R CB 0.355 30.573 30.300 -0.136 0.000 0.984 25 R HN 0.412 nan 8.270 nan 0.000 0.448 26 E N 2.955 123.015 120.200 -0.234 0.000 2.312 26 E HA 0.374 4.725 4.350 0.001 0.000 0.267 26 E C -1.640 174.785 176.600 -0.290 0.000 0.894 26 E CA -0.717 55.569 56.400 -0.191 0.000 0.773 26 E CB 1.341 30.969 29.700 -0.121 0.000 1.241 26 E HN 0.446 nan 8.360 nan 0.000 0.432 27 F N 1.370 121.282 119.950 -0.062 0.000 2.569 27 F HA 0.498 5.026 4.527 0.001 0.000 0.312 27 F C -0.296 175.490 175.800 -0.024 0.000 1.109 27 F CA -0.825 57.153 58.000 -0.037 0.000 0.919 27 F CB 1.920 40.898 39.000 -0.038 0.000 1.211 27 F HN 0.185 nan 8.300 nan 0.000 0.446 28 R N 2.682 123.317 120.500 0.225 0.000 2.435 28 R HA 0.727 5.068 4.340 0.001 0.000 0.308 28 R C -0.463 175.913 176.300 0.127 0.000 0.975 28 R CA -0.835 55.344 56.100 0.131 0.000 0.867 28 R CB 1.836 32.185 30.300 0.082 0.000 1.171 28 R HN 0.849 nan 8.270 nan 0.000 0.470 29 G N 0.592 109.444 108.800 0.087 0.000 2.606 29 G HA2 0.276 4.237 3.960 0.001 0.000 0.300 29 G HA3 0.276 4.237 3.960 0.001 0.000 0.300 29 G C -1.162 173.758 174.900 0.033 0.000 1.360 29 G CA -0.402 44.730 45.100 0.054 0.000 0.783 29 G HN 0.225 nan 8.290 nan 0.000 0.484 30 T N 0.891 115.458 114.554 0.021 0.000 2.817 30 T HA 0.397 4.748 4.350 0.001 0.000 0.293 30 T C -0.040 174.668 174.700 0.014 0.000 0.964 30 T CA -0.111 62.001 62.100 0.019 0.000 1.085 30 T CB 1.149 70.027 68.868 0.017 0.000 0.921 30 T HN 0.449 nan 8.240 nan 0.000 0.502 31 L N 3.395 124.632 121.223 0.024 0.000 2.360 31 L HA 0.307 4.648 4.340 0.001 0.000 0.276 31 L C 0.681 177.577 176.870 0.045 0.000 1.121 31 L CA 0.464 55.325 54.840 0.035 0.000 0.845 31 L CB 0.817 42.904 42.059 0.047 0.000 1.143 31 L HN 0.681 nan 8.230 nan 0.000 0.452 32 D N 2.164 122.588 120.400 0.041 0.000 2.479 32 D HA 0.350 4.991 4.640 0.001 0.000 0.221 32 D C 0.137 176.460 176.300 0.038 0.000 1.104 32 D CA 0.668 54.687 54.000 0.031 0.000 0.849 32 D CB 0.762 41.566 40.800 0.005 0.000 1.072 32 D HN 0.675 nan 8.370 nan 0.000 0.502 33 G N -0.859 107.984 108.800 0.071 0.000 2.547 33 G HA2 0.487 4.448 3.960 0.001 0.000 0.291 33 G HA3 0.487 4.448 3.960 0.001 0.000 0.291 33 G C -1.928 173.059 174.900 0.145 0.000 1.471 33 G CA -0.573 44.554 45.100 0.045 0.000 0.798 33 G HN 0.157 nan 8.290 nan 0.000 0.504 34 Y N -0.878 119.417 120.300 -0.009 0.000 2.702 34 Y HA 0.745 5.293 4.550 -0.002 0.000 0.336 34 Y C -1.301 174.597 175.900 -0.003 0.000 1.203 34 Y CA -1.188 56.910 58.100 -0.004 0.000 1.072 34 Y CB 1.075 39.534 38.460 -0.001 0.000 1.327 34 Y HN 0.830 nan 8.280 nan 0.000 0.456 35 D N 0.479 120.948 120.400 0.115 0.000 2.687 35 D HA 0.410 5.051 4.640 0.001 0.000 0.264 35 D C 0.616 176.982 176.300 0.110 0.000 1.091 35 D CA -0.824 53.190 54.000 0.024 0.000 1.123 35 D CB 0.970 41.776 40.800 0.011 0.000 1.407 35 D HN 0.598 nan 8.370 nan 0.000 0.591 36 I N -0.438 120.112 120.570 -0.033 0.000 2.264 36 I HA -0.268 3.903 4.170 0.001 0.000 0.248 36 I C 1.611 177.672 176.117 -0.093 0.000 1.111 36 I CA 1.093 62.338 61.300 -0.092 0.000 1.382 36 I CB -0.477 37.379 38.000 -0.240 0.000 1.060 36 I HN 0.369 nan 8.210 nan 0.000 0.418 37 H N 0.293 119.397 119.070 0.058 0.000 2.559 37 H HA 0.055 4.615 4.556 0.006 0.000 0.273 37 H C 1.379 176.738 175.328 0.051 0.000 1.000 37 H CA 0.493 56.567 56.048 0.044 0.000 1.195 37 H CB 0.011 29.791 29.762 0.030 0.000 1.368 37 H HN 0.333 nan 8.280 nan 0.000 0.592 38 M N 0.633 120.332 119.600 0.165 0.000 2.808 38 M HA -0.200 4.281 4.480 0.001 0.000 0.212 38 M C -0.978 175.393 176.300 0.119 0.000 0.518 38 M CA 0.043 55.423 55.300 0.134 0.000 0.702 38 M CB -0.717 31.933 32.600 0.083 0.000 2.583 38 M HN 0.152 nan 8.290 nan 0.000 0.608 39 N N 1.267 120.046 118.700 0.132 0.000 2.525 39 N HA 0.663 5.404 4.740 0.001 0.000 0.271 39 N C -0.515 175.047 175.510 0.087 0.000 1.194 39 N CA 0.287 53.388 53.050 0.085 0.000 0.964 39 N CB 0.774 39.306 38.487 0.075 0.000 1.126 39 N HN 0.408 nan 8.380 nan 0.000 0.452 40 L N 0.223 121.472 121.223 0.043 0.000 2.350 40 L HA 0.650 4.991 4.340 0.001 0.000 0.260 40 L C -0.561 176.303 176.870 -0.011 0.000 1.015 40 L CA -1.086 53.779 54.840 0.041 0.000 0.821 40 L CB 1.990 44.061 42.059 0.019 0.000 1.370 40 L HN 0.036 nan 8.230 nan 0.000 0.416 41 V N 2.493 122.405 119.914 -0.003 0.000 2.531 41 V HA 0.526 4.647 4.120 0.001 0.000 0.301 41 V C -0.425 175.641 176.094 -0.046 0.000 1.034 41 V CA -0.363 61.913 62.300 -0.040 0.000 0.865 41 V CB 1.977 33.786 31.823 -0.023 0.000 0.995 41 V HN 0.470 nan 8.190 nan 0.000 0.424 42 L N 5.480 126.644 121.223 -0.097 0.000 2.362 42 L HA 0.680 5.021 4.340 0.001 0.000 0.271 42 L C -0.870 175.957 176.870 -0.071 0.000 1.002 42 L CA -0.605 54.184 54.840 -0.086 0.000 0.818 42 L CB 2.217 44.188 42.059 -0.145 0.000 1.298 42 L HN 0.404 nan 8.230 nan 0.000 0.420 43 L N 1.617 122.820 121.223 -0.033 0.000 2.342 43 L HA 0.421 4.761 4.340 0.001 0.000 0.271 43 L C 0.096 176.965 176.870 -0.001 0.000 1.008 43 L CA -0.631 54.198 54.840 -0.019 0.000 0.818 43 L CB 1.539 43.593 42.059 -0.008 0.000 1.296 43 L HN 0.699 nan 8.230 nan 0.000 0.427 44 D N 1.894 122.299 120.400 0.007 0.000 2.737 44 D HA -0.173 4.468 4.640 0.001 0.000 0.238 44 D C -0.556 175.768 176.300 0.041 0.000 1.157 44 D CA 0.781 54.795 54.000 0.023 0.000 0.694 44 D CB -0.048 40.764 40.800 0.020 0.000 1.021 44 D HN 0.682 nan 8.370 nan 0.000 0.420 45 A N 1.528 124.382 122.820 0.056 0.000 2.320 45 A HA 0.662 4.983 4.320 0.001 0.000 0.334 45 A C 0.001 177.693 177.584 0.180 0.000 1.147 45 A CA -0.577 51.531 52.037 0.118 0.000 0.820 45 A CB 1.066 20.126 19.000 0.101 0.000 1.218 45 A HN 0.261 nan 8.150 nan 0.000 0.482 46 E N 1.086 121.405 120.200 0.199 0.000 2.129 46 E HA 0.264 4.615 4.350 0.001 0.000 0.268 46 E C -0.927 175.714 176.600 0.069 0.000 0.900 46 E CA -0.400 56.075 56.400 0.125 0.000 0.755 46 E CB 1.902 31.635 29.700 0.056 0.000 1.117 46 E HN 0.715 nan 8.360 nan 0.000 0.410 47 E N 4.118 124.283 120.200 -0.057 0.000 2.290 47 E HA 0.171 4.522 4.350 0.001 0.000 0.277 47 E C -0.821 175.582 176.600 -0.329 0.000 1.035 47 E CA -0.149 55.929 56.400 -0.538 0.000 0.873 47 E CB 0.580 30.024 29.700 -0.427 0.000 1.029 47 E HN 0.462 nan 8.360 nan 0.000 0.419 48 I N 4.997 125.345 120.570 -0.370 0.000 2.420 48 I HA 0.155 4.326 4.170 0.001 0.000 0.282 48 I C -0.399 175.607 176.117 -0.185 0.000 1.019 48 I CA -0.747 60.432 61.300 -0.202 0.000 1.130 48 I CB 1.456 39.379 38.000 -0.128 0.000 1.262 48 I HN 0.385 nan 8.210 nan 0.000 0.454 49 Q N 4.328 124.043 119.800 -0.141 0.000 2.271 49 Q HA 0.320 4.661 4.340 0.001 0.000 0.258 49 Q C 0.361 176.319 176.000 -0.071 0.000 0.936 49 Q CA -0.133 55.605 55.803 -0.109 0.000 0.909 49 Q CB 1.593 30.274 28.738 -0.096 0.000 1.253 49 Q HN 0.632 nan 8.270 nan 0.000 0.440 50 N N 1.536 120.201 118.700 -0.057 0.000 2.809 50 N HA -0.285 4.456 4.740 0.001 0.000 0.244 50 N C 0.513 176.004 175.510 -0.031 0.000 1.018 50 N CA 1.710 54.738 53.050 -0.037 0.000 0.917 50 N CB -0.921 37.547 38.487 -0.031 0.000 1.130 50 N HN 0.913 nan 8.380 nan 0.000 0.591 51 G N -1.104 107.672 108.800 -0.040 0.000 2.145 51 G HA2 -0.144 3.817 3.960 0.001 0.000 0.145 51 G HA3 -0.144 3.817 3.960 0.001 0.000 0.145 51 G C -0.818 174.064 174.900 -0.030 0.000 1.017 51 G CA 0.019 45.102 45.100 -0.029 0.000 0.682 51 G HN 0.689 nan 8.290 nan 0.000 0.504 52 E N 0.255 120.430 120.200 -0.041 0.000 2.275 52 E HA 0.516 4.867 4.350 0.001 0.000 0.270 52 E C -0.329 176.241 176.600 -0.049 0.000 0.882 52 E CA -1.051 55.328 56.400 -0.036 0.000 0.758 52 E CB 2.269 31.951 29.700 -0.030 0.000 1.195 52 E HN 0.254 nan 8.360 nan 0.000 0.419 53 V N 3.329 123.220 119.914 -0.038 0.000 2.416 53 V HA -0.066 4.055 4.120 0.001 0.000 0.260 53 V C 1.368 177.438 176.094 -0.040 0.000 1.018 53 V CA 0.376 62.651 62.300 -0.040 0.000 1.120 53 V CB -0.181 31.631 31.823 -0.019 0.000 1.081 53 V HN 0.644 nan 8.190 nan 0.000 0.474 54 V N 2.567 122.445 119.914 -0.061 0.000 3.633 54 V HA 0.453 4.574 4.120 0.001 0.000 0.283 54 V C 0.593 176.667 176.094 -0.033 0.000 1.305 54 V CA 0.287 62.557 62.300 -0.050 0.000 1.153 54 V CB -0.911 30.871 31.823 -0.068 0.000 0.950 54 V HN 0.838 nan 8.190 nan 0.000 0.432 55 R N -0.167 120.320 120.500 -0.022 0.000 3.012 55 R HA 0.484 4.825 4.340 0.001 0.000 0.287 55 R C -1.912 174.409 176.300 0.035 0.000 0.990 55 R CA -0.575 55.531 56.100 0.010 0.000 0.839 55 R CB 0.937 31.251 30.300 0.023 0.000 1.317 55 R HN 0.133 nan 8.270 nan 0.000 0.518 56 K N 2.010 122.440 120.400 0.051 0.000 2.705 56 K HA 0.359 4.680 4.320 0.001 0.000 0.238 56 K C -1.649 174.991 176.600 0.066 0.000 0.996 56 K CA -0.577 55.747 56.287 0.062 0.000 1.007 56 K CB 1.662 34.185 32.500 0.039 0.000 1.206 56 K HN 0.427 nan 8.250 nan 0.000 0.488 57 V N 0.702 120.671 119.914 0.092 0.000 2.581 57 V HA 0.778 4.899 4.120 0.001 0.000 0.303 57 V C 0.735 176.852 176.094 0.039 0.000 1.041 57 V CA -0.276 62.062 62.300 0.064 0.000 0.907 57 V CB 1.752 33.619 31.823 0.073 0.000 0.994 57 V HN 0.632 nan 8.190 nan 0.000 0.442 58 G N 1.730 110.542 108.800 0.019 0.000 3.141 58 G HA2 0.401 4.362 3.960 0.001 0.000 0.218 58 G HA3 0.401 4.362 3.960 0.001 0.000 0.218 58 G C 0.413 175.308 174.900 -0.009 0.000 1.170 58 G CA 0.668 45.773 45.100 0.008 0.000 0.769 58 G HN 1.241 nan 8.290 nan 0.000 0.546 59 S N -1.118 114.568 115.700 -0.022 0.000 2.560 59 S HA 0.516 4.987 4.470 0.001 0.000 0.283 59 S C -1.721 172.834 174.600 -0.076 0.000 1.141 59 S CA -0.464 57.708 58.200 -0.045 0.000 0.902 59 S CB 1.433 64.615 63.200 -0.030 0.000 1.104 59 S HN 0.431 nan 8.310 nan 0.000 0.454 60 V N 3.395 123.234 119.914 -0.125 0.000 2.817 60 V HA 0.530 4.651 4.120 0.001 0.000 0.303 60 V C -0.743 175.251 176.094 -0.166 0.000 1.151 60 V CA -0.864 61.328 62.300 -0.181 0.000 0.929 60 V CB 1.732 33.323 31.823 -0.388 0.000 1.030 60 V HN 0.719 nan 8.190 nan 0.000 0.427 61 V N 5.394 125.238 119.914 -0.118 0.000 2.370 61 V HA 0.535 4.656 4.120 0.001 0.000 0.279 61 V C -0.146 175.891 176.094 -0.094 0.000 1.029 61 V CA -0.275 61.973 62.300 -0.086 0.000 0.870 61 V CB 1.502 33.296 31.823 -0.048 0.000 0.984 61 V HN 0.704 nan 8.190 nan 0.000 0.451 62 I N 5.093 125.609 120.570 -0.090 0.000 2.404 62 I HA 0.476 4.647 4.170 0.001 0.000 0.293 62 I C 0.434 176.540 176.117 -0.019 0.000 0.992 62 I CA -0.718 60.541 61.300 -0.067 0.000 1.149 62 I CB 1.427 39.371 38.000 -0.093 0.000 1.315 62 I HN 0.411 nan 8.210 nan 0.000 0.446 63 R N 3.738 124.235 120.500 -0.006 0.000 2.401 63 R HA 0.119 4.460 4.340 0.001 0.000 0.299 63 R C 1.203 177.512 176.300 0.014 0.000 1.064 63 R CA 0.154 56.256 56.100 0.003 0.000 1.000 63 R CB 1.179 31.477 30.300 -0.002 0.000 0.973 63 R HN 0.963 nan 8.270 nan 0.000 0.438 64 G N 3.545 112.363 108.800 0.029 0.000 2.513 64 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 64 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 64 G C 0.851 175.770 174.900 0.031 0.000 1.160 64 G CA 0.714 45.841 45.100 0.045 0.000 0.767 64 G HN 0.624 nan 8.290 nan 0.000 0.571 65 D N 0.140 120.550 120.400 0.017 0.000 2.239 65 D HA -0.105 4.536 4.640 0.001 0.000 0.202 65 D C 2.346 178.654 176.300 0.012 0.000 0.993 65 D CA 1.610 55.616 54.000 0.011 0.000 0.874 65 D CB -0.388 40.410 40.800 -0.003 0.000 0.922 65 D HN 0.318 nan 8.370 nan 0.000 0.464 66 T N 0.532 115.093 114.554 0.012 0.000 3.088 66 T HA 0.061 4.412 4.350 0.001 0.000 0.259 66 T C 1.014 175.716 174.700 0.002 0.000 1.122 66 T CA -0.058 62.047 62.100 0.010 0.000 1.095 66 T CB 0.512 69.391 68.868 0.017 0.000 0.930 66 T HN -0.077 nan 8.240 nan 0.000 0.508 67 V N 2.010 121.926 119.914 0.005 0.000 2.614 67 V HA 0.153 4.274 4.120 0.001 0.000 0.291 67 V C 1.264 177.354 176.094 -0.006 0.000 1.049 67 V CA -0.057 62.235 62.300 -0.012 0.000 1.038 67 V CB 1.520 33.344 31.823 0.002 0.000 0.980 67 V HN 0.074 nan 8.190 nan 0.000 0.481 68 V N 3.872 123.759 119.914 -0.045 0.000 2.690 68 V HA 0.289 4.410 4.120 0.001 0.000 0.240 68 V C 0.183 176.359 176.094 0.138 0.000 1.078 68 V CA 0.983 63.299 62.300 0.027 0.000 1.102 68 V CB 0.224 32.054 31.823 0.012 0.000 0.800 68 V HN 0.857 nan 8.190 nan 0.000 0.479 69 F N -2.066 117.894 119.950 0.017 0.000 2.713 69 F HA 0.831 5.358 4.527 -0.000 0.000 0.311 69 F C -1.505 174.302 175.800 0.011 0.000 1.141 69 F CA -1.491 56.514 58.000 0.009 0.000 0.939 69 F CB 1.451 40.454 39.000 0.005 0.000 1.325 69 F HN -0.311 nan 8.300 nan 0.000 0.453 70 V N 1.811 121.959 119.914 0.390 0.000 2.525 70 V HA 0.694 4.814 4.120 0.001 0.000 0.299 70 V C -0.937 175.311 176.094 0.256 0.000 1.034 70 V CA -0.474 61.971 62.300 0.241 0.000 0.863 70 V CB 1.398 33.268 31.823 0.079 0.000 0.999 70 V HN 1.011 nan 8.190 nan 0.000 0.423 71 S N 5.952 121.805 115.700 0.255 0.000 2.557 71 S HA 0.729 5.199 4.470 0.001 0.000 0.291 71 S C -2.856 171.798 174.600 0.089 0.000 1.116 71 S CA -1.451 56.832 58.200 0.140 0.000 0.992 71 S CB 2.341 65.620 63.200 0.132 0.000 1.028 71 S HN 0.487 nan 8.310 nan 0.000 0.484 72 P HA 0.222 nan 4.420 nan 0.000 0.269 72 P C -1.079 176.245 177.300 0.038 0.000 1.215 72 P CA -0.159 62.961 63.100 0.034 0.000 0.780 72 P CB 0.391 32.100 31.700 0.015 0.000 0.898 73 A N 3.752 126.594 122.820 0.037 0.000 2.477 73 A HA 0.347 4.668 4.320 0.001 0.000 0.246 73 A C -1.439 176.160 177.584 0.025 0.000 1.078 73 A CA -0.645 51.413 52.037 0.036 0.000 0.770 73 A CB -1.595 17.425 19.000 0.034 0.000 1.011 73 A HN 0.496 nan 8.150 nan 0.000 0.494 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.109 63.100 0.015 0.000 0.800 74 P CB 0.000 31.709 31.700 0.016 0.000 0.726